GENERAL INFO

Title: 000267766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1182.99334667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 1.1747 -2.5840 3.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4680 -111.7105 -118.2513 5.3521 13.8580 0.3753

JOB |

Energies

Energy Value Units
SCF Done: -1182.99321239 Eh
Zero-point correction 0.276168 Eh
Thermal correction to Energy 0.297014 Eh
Thermal correction to Enthalpy 0.297958 Eh
Thermal correction to Gibbs Free Energy 0.222668 Eh
Sum of electronic and zero-point Energies -1182.717044 Eh
Sum of electronic and thermal Energies -1182.696199 Eh
Sum of electronic and thermal Enthalpies -1182.695255 Eh
Sum of electronic and thermal Free Energies -1182.770544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5239 0.2099 -2.7679 3.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6059 -110.9747 -117.4982 11.1230 9.7011 -1.6505

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